Information card for entry 1549484

Structure parameters

• Formula: C24 H31 Br Co N3 O4
• Calculated formula: C24 H31 Br Co N3 O4
• SMILES: [Br-].[Co]1234([O]=C(OC4C(=O)OCC)C(C)(C)C)[n]4c5cccc4C[NH]1Cc1cccc(c31)C[NH]2C5
• Title of publication: Mechanistic insights into the S_N2-type reactivity of aryl-Co(iii) masked-carbenes for C-C bond forming transformations.
• Authors of publication: Planas, O.; Roldán-Gómez, S; Martin-Diaconescu, V; Luis, J. M.; Company, A.; Ribas, X.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 26
• Pages of publication: 5736 - 5746
• a: 10.302 ± 0.004 Å
• b: 10.479 ± 0.004 Å
• c: 12.612 ± 0.004 Å
• α: 72.875 ± 0.006°
• β: 70.7 ± 0.006°
• γ: 76.245 ± 0.006°
• Cell volume: 1213.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No